PlantaeDB Logo
Login Sign-up

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (3S,4S,5R,6R,8R,9R,10R,13S,14S,15R)-6-hydroxy-4-(3-methoxy-3-oxopropyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID d1255d8c-458c-4201-8fa9-ac13186563d1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (3S,4S,5R,6R,8R,9R,10R,13S,14S,15R)-6-hydroxy-4-(3-methoxy-3-oxopropyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C(C6(CC5)C)(CCC(C7(C)CCC(=O)OC)C(=C)C)C)O)C(=C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@H]4[C@H]6C[C@H]([C@H]7[C@]([C@@]6(CC5)C)(CC[C@H]([C@]7(C)CCC(=O)OC)C(=C)C)C)O)C(=C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C49H78O19/c1-21(2)24-10-15-49(17-16-47(7)26(31(24)49)18-27(51)41-46(6,13-12-30(52)62-9)25(22(3)4)11-14-48(41,47)8)45(61)68-44-38(59)35(56)33(54)29(66-44)20-63-42-39(60)36(57)40(28(19-50)65-42)67-43-37(58)34(55)32(53)23(5)64-43/h23-29,31-44,50-51,53-60H,1,3,10-20H2,2,4-9H3/t23-,24-,25-,26+,27+,28+,29+,31-,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,46-,47+,48+,49-/m0/s1
InChI Key MOOLZJWTQXQPQL-HODPKVNCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C49H78O19
Molecular Weight 971.10 g/mol
Exact Mass 970.51373025 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 1.70

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (3S,4S,5R,6R,8R,9R,10R,13S,14S,15R)-6-hydroxy-4-(3-methoxy-3-oxopropyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.29% 97.25%
CHEMBL233 P35372 Mu opioid receptor 96.07% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.99% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.66% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 90.93% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 90.66% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.44% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 90.31% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.43% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.18% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.47% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.10% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.45% 91.19%
CHEMBL1871 P10275 Androgen Receptor 86.43% 96.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.39% 96.90%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.31% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.22% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.02% 85.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.87% 97.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.17% 95.71%
CHEMBL5028 O14672 ADAM10 83.17% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.91% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.91% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.90% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.46% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.40% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.86% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.80% 96.38%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.55% 97.53%
CHEMBL226 P30542 Adenosine A1 receptor 81.45% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.39% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.10% 91.07%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 81.01% 97.25%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Eleutherococcus senticosus

Cross-Links

Top
PubChem 162912641
LOTUS LTS0077701
wikiData Q105169034